5-[4-(4-methylbenzoyl)-1,4-diazepane-1-carbonyl]-2-propan-2-ylisoindole-1,3-dione

C25H27N3O4 — CID 108543989

IUPAC5-[4-(4-methylbenzoyl)-1,4-diazepane-1-carbonyl]-2-propan-2-ylisoindole-1,3-dione
SMILESCc1ccc(C(=O)N2CCCN(C(=O)c3ccc4c(c3)C(=O)N(C(C)C)C4=O)CC2)cc1
InChIInChI=1S/C25H27N3O4/c1-16(2)28-24(31)20-10-9-19(15-21(20)25(28)32)23(30)27-12-4-11-26(13-14-27)22(29)18-7-5-17(3)6-8-18/h5-10,15-16H,4,11-14H2,1-3H3
InChIKeyRSFABTLNAFIPOB-UHFFFAOYSA-N
MW433.51 g/mol
LogP2.99
Rot. Bonds3

About 5-[4-(4-methylbenzoyl)-1,4-diazepane-1-carbonyl]-2-propan-2-ylisoindole-1,3-dione

5-[4-(4-methylbenzoyl)-1,4-diazepane-1-carbonyl]-2-propan-2-ylisoindole-1,3-dione (PubChem CID 108543989) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is 5-[4-(4-methylbenzoyl)-1,4-diazepane-1-carbonyl]-2-propan-2-ylisoindole-1,3-dione.

Molecular Properties

Compound Name5-[4-(4-methylbenzoyl)-1,4-diazepane-1-carbonyl]-2-propan-2-ylisoindole-1,3-dione
PubChem CID108543989
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Name5-[4-(4-methylbenzoyl)-1,4-diazepane-1-carbonyl]-2-propan-2-ylisoindole-1,3-dione
SMILESCc1ccc(C(=O)N2CCCN(C(=O)c3ccc4c(c3)C(=O)N(C(C)C)C4=O)CC2)cc1
InChIInChI=1S/C25H27N3O4/c1-16(2)28-24(31)20-10-9-19(15-21(20)25(28)32)23(30)27-12-4-11-26(13-14-27)22(29)18-7-5-17(3)6-8-18/h5-10,15-16H,4,11-14H2,1-3H3
InChIKeyRSFABTLNAFIPOB-UHFFFAOYSA-N
XLogP2.99
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 5-[4-(4-methylbenzoyl)-1,4-diazepane-1-carbonyl]-2-propan-2-ylisoindole-1,3-dione with MolForge

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Related Compounds

5-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]-2-propan-2-ylisoindole-1,3-dione
CID 108533723
[4-[4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazine-1-carbonyl]phenyl] ethyl carbonate
CID 108929534
3-[4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazin-1-yl]-3-oxopropanenitrile
CID 108533025
5-[4-(2-chlorobenzoyl)piperazine-1-carbonyl]-2-propan-2-ylisoindole-1,3-dione
CID 108534422
2-methylpropyl 4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazine-1-carboxylate
CID 108568215
ethyl 4-[4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazin-1-yl]-4-oxobutanoate
CID 108568210
2-propan-2-yl-5-[4-(pyrazine-2-carbonyl)piperazine-1-carbonyl]isoindole-1,3-dione
CID 108534932
2-(2-methylpropyl)-5-[4-(pyridine-4-carbonyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione
CID 108545802
2-tert-butyl-5-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione
CID 108545919
2,2-dichloro-N-[1-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperidin-4-yl]acetamide
CID 108564460
5-(3-methoxypyrrolidine-1-carbonyl)-2-propan-2-ylisoindole-1,3-dione
CID 108754153
3-[1-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperidin-4-yl]-1,1-dimethylurea
CID 108564466

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-methylbenzoyl)-1,4-diazepane-1-carbonyl]-2-propan-2-ylisoindole-1,3-dione?
The IUPAC name of 5-[4-(4-methylbenzoyl)-1,4-diazepane-1-carbonyl]-2-propan-2-ylisoindole-1,3-dione (CID 108543989) is 5-[4-(4-methylbenzoyl)-1,4-diazepane-1-carbonyl]-2-propan-2-ylisoindole-1,3-dione.
What is the SMILES notation for 5-[4-(4-methylbenzoyl)-1,4-diazepane-1-carbonyl]-2-propan-2-ylisoindole-1,3-dione?
The canonical SMILES for 5-[4-(4-methylbenzoyl)-1,4-diazepane-1-carbonyl]-2-propan-2-ylisoindole-1,3-dione is Cc1ccc(C(=O)N2CCCN(C(=O)c3ccc4c(c3)C(=O)N(C(C)C)C4=O)CC2)cc1.
What is the InChIKey of 5-[4-(4-methylbenzoyl)-1,4-diazepane-1-carbonyl]-2-propan-2-ylisoindole-1,3-dione?
The InChIKey is RSFABTLNAFIPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-16(2)28-24(31)20-10-9-19(15-21(20)25(28)32)23(30)27-12-4-11-26(13-14-27)22(29)18-7-5-17(3)6-8-18/h5-10,15-16H,4,11-14H2,1-3H3.
What are the key properties of 5-[4-(4-methylbenzoyl)-1,4-diazepane-1-carbonyl]-2-propan-2-ylisoindole-1,3-dione?
5-[4-(4-methylbenzoyl)-1,4-diazepane-1-carbonyl]-2-propan-2-ylisoindole-1,3-dione has a molecular weight of 433.51 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-methylbenzoyl)-1,4-diazepane-1-carbonyl]-2-propan-2-ylisoindole-1,3-dione is sourced from PubChem (CID 108543989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).